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pren / poltype

POLTYPE: AMOEBA parametrization tool
https://pren.github.io/poltype
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Inconsistent or unspecified chg/mult #71

Closed BelyaevaJuly closed 3 years ago

BelyaevaJuly commented 3 years ago

Good afternoon, dear colleagues again, still have troubles with "+1 charged" ami parameterization. Now I have an issue at the step of geometry optimization (Gaussian could not be used because we have not got it). An error itself: !----------------------------------------------------------------------------------! ! ! ! Inconsistent or unspecified chg/mult: sys chg: None, frag chg: [0.0], sys mult: ! ! None, frag mult: [1] ! ! ! !----------------------------------------------------------------------------------!

All outputs are available here: https://drive.google.com/file/d/1kROw2AT21yRf1EMQNyJeOssRwMdxO3mT/view?usp=sharing

misterbrandonwalker commented 3 years ago

Hey,

This has been fixed sometime within 1-2 weeks, I dont remember. Please do a git pull, and try again.